1,4-Phenylene Diisothiocyanate

CAS
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CAS
4044-65-9
Size
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Purity
98.0%(GC)
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Catalog Number

ACM-MO-4044659

Product Name

1,4-Phenylene Diisothiocyanate

Structure

CAS

4044-65-9

Category

Heterocyclic Organic Compound

Description

Bitoscanate appears as odorless colorless crystals. Melting point 132°C.

Synonyms

Benzene 1,4-Diisothiocyanate;
Bitoscanate;
1,4-Diisothiocyanatobenzene

IUPAC Name

1,4-diisothiocyanatobenzene

Molecular Weight

192.25 g/mol

Molecular Formula

C8H4N2S2

Canonical SMILES

C1=CC(=CC=C1N=C=S)N=C=S

InChI

InChI=1S/C8H4N2S2/c11-5-9-7-1-2-8(4-3-7)10-6-12/h1-4H

InChI Key

OMWQUXGVXQELIX-UHFFFAOYSA-N

Melting Point

130 °C

Solubility

Insoluble in water.Soluble in chloroform, alcohol

Appearance

White to Green to Brown Powder to Crystaline

Color/Form

Colorless needles;Yellowish-white, crystalline powder

Complexity

205

Condition To Avoid

Moisture Sensitive

Covalently-Bonded Unit Count

Decomposition

When heated to decomposition it emits very toxic fumes of /hydrogen cyanide, nitrogen and sulfur oxides/.

EC Number

223-741-3

Exact Mass

191.98159g/mol

Formal Charge

H-Bond Acceptor

H-Bond Donor

Heavy Atom Count

LogP

log Kow = 4.67 (est)

Monoisotopic Mass

191.98159g/mol

NSC Number

758884

Odor

Odorless;Almost odorless

Other Experimental

Henry's Law constant = 1.13X10-4 atm-cu m/mole at 25 °C /Estimated/;Hydroxyl radical reaction rate constant = 1.3X10-12 cu cm/molec-sec at 25 °C /Estimated/

Physical State

Solid

Rotatable Bond Count

UNII

6D1R3P86GX

UN Number

2928

Vapor Pressure

6.2X10-5 mm Hg at 25 °C /Estimated/

XLogP3

4.7

MSDS

Download MSDS

COA

Download COA

Spec Sheet

Download Spec Sheet

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